ID: ALA5094479

Max Phase: Preclinical

Molecular Formula: C30H26O12

Molecular Weight: 578.53

Molecule Type: Unknown

Representations

Canonical SMILES:  Oc1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2

Standard InChI:  InChI=1S/C30H26O12/c31-13-2-3-14-23(8-13)41-29(11-1-4-16(32)18(34)5-11)27(40)24(14)25-19(35)10-17(33)15-9-22(38)28(42-30(15)25)12-6-20(36)26(39)21(37)7-12/h1-8,10,22,24,27-29,31-40H,9H2/t22-,24-,27+,28-,29-/m1/s1

Standard InChI Key:  PLZSOHLBNUGAIX-LEDIDPADSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 578.53

Molecular Weight (Monoisotopic): 578.1424

AlogP: 3.00

#Rotatable Bonds: 3

Polar Surface Area: 220.76

Molecular Species: NEUTRAL

HBA: 12

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.56

CX Basic pKa:

CX LogP: 3.12

CX LogD: 3.09

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.16

Np Likeness Score: 2.06

References

1. Munsimbwe L, Suganuma K, Ishikawa Y, Choongo K, Kikuchi T, Shirakura I, Murata T..  (2022)  Benzophenone Glucosides and B-Type Proanthocyanidin Dimers from Zambian Cassia abbreviata and Their Trypanocidal Activities.,  85  (1.0): [PMID:34965114] [10.1021/acs.jnatprod.1c00738]

Source

Source(1):

• Scientific Literature